ACCESSION: MSBNK-Keio_Univ-KO002395
RECORD_TITLE: Amiloride; LC-ESI-QQ; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A225

CH$NAME: Amiloride
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₈ClN₇O
CH$EXACT_MASS: 229.04789
CH$SMILES: NC(=N)NC(=O)c(n1)c(N)nc(N)c(Cl)1
CH$IUPAC: InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
CH$LINK: CAS 2609-46-3
CH$LINK: KEGG C06821
CH$LINK: NIKKAJI J9.514A
CH$LINK: PUBCHEM SID:9039
CH$LINK: INCHIKEY XSDQTOBWRPYKKA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9043853

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 230
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-3900000000-9e3a3741c916f113d456
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  42.900 44554.5 5
  60.100 4257430.0 439
  61.100 24752.5 3
  69.000 148515.0 15
  74.100 34653.5 4
  83.100 183168.5 19
  86.000 311881.5 32
  87.300 29703.0 3
  91.400 702971.0 72
  92.800 24752.5 3
  94.300 19802.0 2
  94.900 49505.0 5
  97.900 39604.0 4
  98.700 54455.5 6
  100.300 287129.0 30
  101.200 54455.5 6
  105.900 54455.5 6
  107.300 34653.5 4
  111.100 19802.0 2
  112.100 415842.0 43
  116.200 1044555.5 108
  119.100 128713.0 13
  124.200 133663.5 14
  124.700 118812.0 12
  137.900 19802.0 2
  138.800 14851.5 2
  143.200 2123764.5 219
  144.500 14851.5 2
  149.200 34653.5 4
  153.500 24752.5 3
  157.200 24752.5 3
  159.800 19802.0 2
  161.200 782179.0 81
  165.800 49505.0 5
  171.000 9688128.5 999
  188.000 19802.0 2
  189.100 767327.5 79
  196.200 54455.5 6
  198.400 49505.0 5
  213.500 44554.5 5
  230.100 287129.0 30
//